Table 2. Summary of the parameters used in the mesoscopic molecular model, chosen based on full atomistic modeling of alpha-helical molecules (note that 1 kcal/mol/Å = 69.479 pN).
Parameter and units | Numerical value |
Equilibrium bead distance (in Å) | 5.00 |
Critical distances , and (in Å) | 5.30, 11.50, 13.0 |
Tensile stiffness parameters , , , (all in kcal/mol/Å2) | 9.70, 0.56, 32.20, 54.60 |
Bond breaking distance (in Å) | 13.35 |
Equilibrium angle (in degrees) | 180.00 |
Bending stiffness parameter (in kcal/mol/rad2) | 3.44 |
Mass of each mesoscale particle (in amu) | 400.0 |